Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities

Lin, Ying-Qin; Yang, Qiu; Wang, Zhao-Qi; Geng, Hua-Yun; Cheng, Yan

doi:10.1039/d3cp04118b

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp04118b

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Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities

Ying-Qin Lin,

Qiu Yang,

Zhao-Qi Wang

et al.

Abstract: Two-dimensional (2D) materials have garnered significant attention in recent thermoelectric studies. The Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers, as the 2D materials with classic configuration, have demonstrated exceptional thermoelectric performance in theoretical studies.

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2024

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Cited by 2 publications

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The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Yuan,

Ouyang,

Tan

et al. 2024

Journal of Applied Physics

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Owing to the unique asymmetric geometry, Janus monolayer compounds exhibit various exotic thermal properties and have promising applications in thermal management. In this study, we combine machine learning potentials and the phonon Boltzmann transport equation to perform a comparative study of the thermal transport properties in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers. Our findings unveil a thermal conductivity (κp) ranking as SeBAlS > TeBAlO > SBAlSe, contradicting the conventional expectation that a higher κp is typically observed when the average atomic mass is smaller. At room temperature, the κp of SeBAlS is 174 Wm−1 K−1, which is 4.8 times that of SBAlSe when considering three-phonon scattering processes. Moreover, the consideration of four-phonon scatterings does not alter such ranking. The anomalous κp phenomenon was explained through a detailed analysis of the phonon–phonon scattering mechanism, phonon bandgap, phonon anharmonicity, and chemical bond strength. This study highlights the intricate relationship between atomic mass, bonding characteristics, and thermal properties, offering insights for designing Janus materials with tailored thermal conductivity.

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The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Yuan,

Ouyang,

Tan

et al. 2024

Journal of Applied Physics

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Thermoelectric transport properties in Janus Rashba semiconductors of monolayer Si2AsSb and Si2SbBi

Xia,

Xu,

Zhang

et al. 2024

Journal of Applied Physics

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2D Janus Rashba semiconductors, which break both the mirror symmetry in the crystal structure and the spin degeneracy in the energy band, provide a promising platform to optimize thermoelectric performance. Herein, we use first-principles and Boltzmann transport theory to investigate the electron and phonon transport properties for Janus semiconductors of monolayer Si2AsSb and Si2SbBi. The strong Rashba spin-splitting is found in both Janus monolayers especially for Si2SbBi, which decreases the bandgaps and makes the valence bands more dispersive, resulting in decreased p-type Seebeck coefficient and increased p-type electrical conductivity. The lattice thermal conductivities of both monolayers are not low due to the weak phonon anharmonicity, strong chemical bonding, and long phonon relaxation time. The low lattice thermal conductivity of Si2SbBi than Si2AsSb mainly originates from the low phonon group velocity. Both monolayers exhibit better thermoelectric performance in n-type than in p-type. The competition among Seebeck coefficient, electrical conductivity, and electronic thermal conductivity makes the difference of optimal thermoelectric figure of merits in n-type without and with Rashba spin–orbit coupling slight for Si2AsSb, but it is significant for Si2SbBi. Within Rashba spin–orbit coupling, the optimal figure of merits at 700 K reach 0.65 and 0.59 for Si2AsSb and Si2SbBi, respectively, which indicate the potential thermoelectric applications, and will stimulate the broad study on thermoelectric properties of 2D Janus Rashba semiconductors.

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Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities

Abstract: Two-dimensional (2D) materials have garnered significant attention in recent thermoelectric studies. The Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers, as the 2D materials with classic configuration, have demonstrated exceptional thermoelectric performance in theoretical studies.

Cited by 2 publications

References 79 publications

The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Thermoelectric transport properties in Janus Rashba semiconductors of monolayer Si2AsSb and Si2SbBi

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